CID 101619975

Microcystin-ar

Structural Information

Molecular Formula
C46H68N10O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-28(5)40(60)50-29(6)41(61)55-37(45(66)67)27(4)39(59)53-33(43(63)52-32)16-13-21-49-46(47)48/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,58)(H,55,61)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28+,29-,32-,33-,34+,35-,37+/m0/s1
InChIKey
PIBNCDNEMSHYQS-QBBRADEDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,8,12,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

952.50183 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.50911 302.7
[M+Na]+ 975.49105 301.8
[M-H]- 951.49455 292.4
[M+NH4]+ 970.53565 298.1
[M+K]+ 991.46499 278.7
[M+H-H2O]+ 935.49909 269.1
[M+HCOO]- 997.50003 298.3
[M+CH3COO]- 1011.5157 300.5
[M+Na-2H]- 973.47650 311.9
[M]+ 952.50128 310.8
[M]- 952.50238 310.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe